5-(2-hydroxy-2-methylpropyl)-2-(2-methylpropyl)-14-propan-2-yloxy-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione

C25H35N3O4 — CID 172568229

IUPAC5-(2-hydroxy-2-methylpropyl)-2-(2-methylpropyl)-14-propan-2-yloxy-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
SMILESCC(C)CC1c2[nH]c3cc(OC(C)C)ccc3c2CC2C(=O)NC(CC(C)(C)O)C(=O)N21
InChIInChI=1S/C25H35N3O4/c1-13(2)9-20-22-17(16-8-7-15(32-14(3)4)10-18(16)26-22)11-21-23(29)27-19(12-25(5,6)31)24(30)28(20)21/h7-8,10,13-14,19-21,26,31H,9,11-12H2,1-6H3,(H,27,29)
InChIKeyUNNHDDOUYPZPKW-UHFFFAOYSA-N
MW441.57 g/mol
LogP3.45
Rot. Bonds6

About 5-(2-hydroxy-2-methylpropyl)-2-(2-methylpropyl)-14-propan-2-yloxy-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione

5-(2-hydroxy-2-methylpropyl)-2-(2-methylpropyl)-14-propan-2-yloxy-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione (PubChem CID 172568229) has the molecular formula C25H35N3O4 and a molecular weight of 441.57 g/mol. Its IUPAC name is 5-(2-hydroxy-2-methylpropyl)-2-(2-methylpropyl)-14-propan-2-yloxy-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione.

Molecular Properties

Compound Name5-(2-hydroxy-2-methylpropyl)-2-(2-methylpropyl)-14-propan-2-yloxy-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
PubChem CID172568229
Molecular FormulaC25H35N3O4
Molecular Weight441.57 g/mol
Exact Mass441.26
IUPAC Name5-(2-hydroxy-2-methylpropyl)-2-(2-methylpropyl)-14-propan-2-yloxy-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
SMILESCC(C)CC1c2[nH]c3cc(OC(C)C)ccc3c2CC2C(=O)NC(CC(C)(C)O)C(=O)N21
InChIInChI=1S/C25H35N3O4/c1-13(2)9-20-22-17(16-8-7-15(32-14(3)4)10-18(16)26-22)11-21-23(29)27-19(12-25(5,6)31)24(30)28(20)21/h7-8,10,13-14,19-21,26,31H,9,11-12H2,1-6H3,(H,27,29)
InChIKeyUNNHDDOUYPZPKW-UHFFFAOYSA-N
XLogP3.45
TPSA94.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.57
LogP ≤ 53.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(2-hydroxy-2-methylpropyl)-2-(2-methylpropyl)-14-propan-2-yloxy-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione?
The IUPAC name of 5-(2-hydroxy-2-methylpropyl)-2-(2-methylpropyl)-14-propan-2-yloxy-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione (CID 172568229) is 5-(2-hydroxy-2-methylpropyl)-2-(2-methylpropyl)-14-propan-2-yloxy-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione.
What is the SMILES notation for 5-(2-hydroxy-2-methylpropyl)-2-(2-methylpropyl)-14-propan-2-yloxy-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione?
The canonical SMILES for 5-(2-hydroxy-2-methylpropyl)-2-(2-methylpropyl)-14-propan-2-yloxy-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione is CC(C)CC1c2[nH]c3cc(OC(C)C)ccc3c2CC2C(=O)NC(CC(C)(C)O)C(=O)N21.
What is the InChIKey of 5-(2-hydroxy-2-methylpropyl)-2-(2-methylpropyl)-14-propan-2-yloxy-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione?
The InChIKey is UNNHDDOUYPZPKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N3O4/c1-13(2)9-20-22-17(16-8-7-15(32-14(3)4)10-18(16)26-22)11-21-23(29)27-19(12-25(5,6)31)24(30)28(20)21/h7-8,10,13-14,19-21,26,31H,9,11-12H2,1-6H3,(H,27,29).
What are the key properties of 5-(2-hydroxy-2-methylpropyl)-2-(2-methylpropyl)-14-propan-2-yloxy-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione?
5-(2-hydroxy-2-methylpropyl)-2-(2-methylpropyl)-14-propan-2-yloxy-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione has a molecular weight of 441.57 g/mol, XLogP of 3.45, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-hydroxy-2-methylpropyl)-2-(2-methylpropyl)-14-propan-2-yloxy-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione is sourced from PubChem (CID 172568229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).